Information card for entry 4035960
| Formula |
C22 H22 B F4 N3 O2 |
| Calculated formula |
C22 H22 B F4 N3 O2 |
| SMILES |
[B](F)(F)(F)[F-].O=N(=O)c1ccc(c2n(c3c4c([NH+](C)C)cccc4ccc3c2C)C)cc1 |
| Title of publication |
Neutral Pyrrole Nitrogen Atom as a π- and Mixed n,π-Donor in Hydrogen Bonding. |
| Authors of publication |
Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Filatova, Ekaterina A.; Dyablo, Olga V.; Pogosova, Olga G.; Borodkin, Gennady S.; Filarowski, Aleksander; Steglenko, Dmitriy V. |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2019 |
| Journal volume |
84 |
| Journal issue |
2 |
| Pages of publication |
726 - 737 |
| a |
7.8332 ± 0.0015 Å |
| b |
11.886 ± 0.002 Å |
| c |
11.962 ± 0.002 Å |
| α |
99.791 ± 0.004° |
| β |
97.172 ± 0.004° |
| γ |
107.373 ± 0.004° |
| Cell volume |
1029 ± 0.3 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1487 |
| Residual factor for significantly intense reflections |
0.0757 |
| Weighted residual factors for significantly intense reflections |
0.1432 |
| Weighted residual factors for all reflections included in the refinement |
0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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